(3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H23ClN2O5 — CID 98148541

IUPAC(3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23ClN2O5/c1-15-4-7-18(14-21(15)27)28-25(30)22-23(16-5-10-19(32-2)11-6-16)29(34-24(22)26(28)31)17-8-12-20(33-3)13-9-17/h4-14,22-24H,1-3H3/t22-,23+,24-/m0/s1
InChIKeyWBODFGCOJUDTNL-VXNXHJTFSA-N
MW478.93 g/mol
LogP4.72
Rot. Bonds5

About (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98148541) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98148541
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name(3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23ClN2O5/c1-15-4-7-18(14-21(15)27)28-25(30)22-23(16-5-10-19(32-2)11-6-16)29(34-24(22)26(28)31)17-8-12-20(33-3)13-9-17/h4-14,22-24H,1-3H3/t22-,23+,24-/m0/s1
InChIKeyWBODFGCOJUDTNL-VXNXHJTFSA-N
XLogP4.72
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

(3R,3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98154398
(3R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98346232
(3R,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347256
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27794641
(3S,3aR,6aS)-3,5-bis(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1043935
(3R,3aS,6aS)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11887682
(3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6973211
(3S,3aR,6aR)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51459346
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23994093
(3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11918404
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
(3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711643

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98148541) is (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is WBODFGCOJUDTNL-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-15-4-7-18(14-21(15)27)28-25(30)22-23(16-5-10-19(32-2)11-6-16)29(34-24(22)26(28)31)17-8-12-20(33-3)13-9-17/h4-14,22-24H,1-3H3/t22-,23+,24-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 478.93 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(3-chloro-4-methylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98148541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).